Regarding Band gap calculation in siesta ?

Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....

10 November 2019 300 3 View

How to calculate spin multiplicity in siesta ?

Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...

09 October 2019 4,761 1 View

Why AB stacked bilayer graphene is more stable than AA stacked ?

I want to know, how the stacking arrangement of graphene affect its stability ?

05 June 2019 1,221 3 View

COMPUTATIONAL FACILITY ?

HII ALL, I WANT TO KNOW ABOUT CENTRALIZED COMPUTATIONAL FACILITIES IN INDIA. WHAT ARE THE INSTITUTES OR AGENCIES FROM WHERE WE GET ACCESS TO USE COMPUTATIONAL RESOURCES.?

11 December 2016 3,444 0 View

ZnO crystal structure with 16 atoms ?

10 November 2016 6,934 3 View

Computational time in SIESTA code ?

07 August 2016 8,836 2 View

Mesh cutt off and energy shift parameters in siesta ?

hii all i have a question in my mind, i am working using siesta code. now i want to shift on another job, how can i set the parameters like mesh or energy shift on the present job which i used for...

06 July 2016 1,692 1 View

Mesh cutoff and Energy Shift parameters in SIESTA code ?

I everyone, one question always struck in my mind what is the physical significance and actual meaning of two terms used in "SIESTA" code called Mesh cut off and Energy shift parameter. ? How can...

04 May 2016 3,172 0 View

Can anybody explain how binding energy explains the stability of any complex ?

how binding energy explain the stability of complex ?

02 March 2016 6,019 8 View

Can anybody have an idea about C40 fullerene ? is C40 fullerene experimentally exsist ?

is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?

02 March 2016 4,601 1 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View